N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C16H12F2N4O4S — CID 19494949

IUPACN-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C16H12F2N4O4S/c17-16(18)26-13-3-1-11(2-4-13)20-15(23)14-5-10(9-27-14)7-21-8-12(6-19-21)22(24)25/h1-6,8-9,16H,7H2,(H,20,23)
InChIKeyVRGPBCFEAFNQTI-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.75
Rot. Bonds7

About N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494949) has the molecular formula C16H12F2N4O4S and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19494949
Molecular FormulaC16H12F2N4O4S
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C16H12F2N4O4S/c17-16(18)26-13-3-1-11(2-4-13)20-15(23)14-5-10(9-27-14)7-21-8-12(6-19-21)22(24)25/h1-6,8-9,16H,7H2,(H,20,23)
InChIKeyVRGPBCFEAFNQTI-UHFFFAOYSA-N
XLogP3.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 19494898
4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
CID 19494908
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494878
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494537
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)phenyl]thiophene-2-carboxamide
CID 19494713
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19494936
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460913
4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494949) is N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)c1cc(Cn2cc([N+](=O)[O-])cn2)cs1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is VRGPBCFEAFNQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O4S/c17-16(18)26-13-3-1-11(2-4-13)20-15(23)14-5-10(9-27-14)7-21-8-12(6-19-21)22(24)25/h1-6,8-9,16H,7H2,(H,20,23).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).